(E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one

C29H34N2O3 — CID 164610543

IUPAC(E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
SMILESCCN(CCCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1)Cc1ccccc1N(C)C
InChIInChI=1S/C29H34N2O3/c1-4-31(22-24-13-8-9-14-27(24)30(2)3)19-10-20-34-25-16-17-26(29(33)21-25)28(32)18-15-23-11-6-5-7-12-23/h5-9,11-18,21,33H,4,10,19-20,22H2,1-3H3/b18-15+
InChIKeyYBRDBKBPQPOZNC-OBGWFSINSA-N
MW458.60 g/mol
LogP5.65
Rot. Bonds12

About (E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one

(E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one (PubChem CID 164610543) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
PubChem CID164610543
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one
SMILESCCN(CCCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1)Cc1ccccc1N(C)C
InChIInChI=1S/C29H34N2O3/c1-4-31(22-24-13-8-9-14-27(24)30(2)3)19-10-20-34-25-16-17-26(29(33)21-25)28(32)18-15-23-11-6-5-7-12-23/h5-9,11-18,21,33H,4,10,19-20,22H2,1-3H3/b18-15+
InChIKeyYBRDBKBPQPOZNC-OBGWFSINSA-N
XLogP5.65
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one (CID 164610543) is (E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one is CCN(CCCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1)Cc1ccccc1N(C)C.
What is the InChIKey of (E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one?
The InChIKey is YBRDBKBPQPOZNC-OBGWFSINSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-4-31(22-24-13-8-9-14-27(24)30(2)3)19-10-20-34-25-16-17-26(29(33)21-25)28(32)18-15-23-11-6-5-7-12-23/h5-9,11-18,21,33H,4,10,19-20,22H2,1-3H3/b18-15+.
What are the key properties of (E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one has a molecular weight of 458.60 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 164610543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).